4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine

C15H14IN5O2 — CID 67708049

IUPAC4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine
SMILESO=[N+]([O-])c1ccc(NN2CN(Cc3ccc(I)cc3)C=N2)cc1
InChIInChI=1S/C15H14IN5O2/c16-13-3-1-12(2-4-13)9-19-10-17-20(11-19)18-14-5-7-15(8-6-14)21(22)23/h1-8,10,18H,9,11H2
InChIKeyJGHVITIZVCXEES-UHFFFAOYSA-N
MW423.21 g/mol
LogP3.24
Rot. Bonds5

About 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine

4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine (PubChem CID 67708049) has the molecular formula C15H14IN5O2 and a molecular weight of 423.21 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine.

Molecular Properties

Compound Name4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine
PubChem CID67708049
Molecular FormulaC15H14IN5O2
Molecular Weight423.21 g/mol
Exact Mass423.02
IUPAC Name4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine
SMILESO=[N+]([O-])c1ccc(NN2CN(Cc3ccc(I)cc3)C=N2)cc1
InChIInChI=1S/C15H14IN5O2/c16-13-3-1-12(2-4-13)9-19-10-17-20(11-19)18-14-5-7-15(8-6-14)21(22)23/h1-8,10,18H,9,11H2
InChIKeyJGHVITIZVCXEES-UHFFFAOYSA-N
XLogP3.24
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide
CID 174925660
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
8-[(4-nitrophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane
CID 70436080
2-[(4-nitrophenyl)methyl]-1,2-oxazolidine
CID 162439439
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
(1R)-1-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 95353429
2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide
CID 165375318
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288
2-(1,3-dioxoisoindol-2-yl)-N-(4-iodophenyl)-3-(4-nitrophenyl)propanamide
CID 23854828
3-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 135421478

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine?
The IUPAC name of 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine (CID 67708049) is 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine.
What is the SMILES notation for 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine?
The canonical SMILES for 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine is O=[N+]([O-])c1ccc(NN2CN(Cc3ccc(I)cc3)C=N2)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine?
The InChIKey is JGHVITIZVCXEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN5O2/c16-13-3-1-12(2-4-13)9-19-10-17-20(11-19)18-14-5-7-15(8-6-14)21(22)23/h1-8,10,18H,9,11H2.
What are the key properties of 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine?
4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine has a molecular weight of 423.21 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methyl]-N-(4-nitrophenyl)-3H-1,2,4-triazol-2-amine is sourced from PubChem (CID 67708049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).